N-butyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazole-4-sulfonamide

C19H31N7O2S — CID 19438727

IUPACN-butyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazole-4-sulfonamide
SMILESCCCCNS(=O)(=O)c1cnn(CCCCN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C19H31N7O2S/c1-2-3-9-23-29(27,28)18-16-22-26(17-18)11-5-4-10-24-12-14-25(15-13-24)19-20-7-6-8-21-19/h6-8,16-17,23H,2-5,9-15H2,1H3
InChIKeyNEDVIBIVXGBQET-UHFFFAOYSA-N
MW421.57 g/mol
LogP1.35
Rot. Bonds11

About N-butyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazole-4-sulfonamide

N-butyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazole-4-sulfonamide (PubChem CID 19438727) has the molecular formula C19H31N7O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is N-butyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-butyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazole-4-sulfonamide
PubChem CID19438727
Molecular FormulaC19H31N7O2S
Molecular Weight421.57 g/mol
Exact Mass421.23
IUPAC NameN-butyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazole-4-sulfonamide
SMILESCCCCNS(=O)(=O)c1cnn(CCCCN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C19H31N7O2S/c1-2-3-9-23-29(27,28)18-16-22-26(17-18)11-5-4-10-24-12-14-25(15-13-24)19-20-7-6-8-21-19/h6-8,16-17,23H,2-5,9-15H2,1H3
InChIKeyNEDVIBIVXGBQET-UHFFFAOYSA-N
XLogP1.35
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazole-4-sulfonamide?
The IUPAC name of N-butyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazole-4-sulfonamide (CID 19438727) is N-butyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazole-4-sulfonamide.
What is the SMILES notation for N-butyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazole-4-sulfonamide?
The canonical SMILES for N-butyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazole-4-sulfonamide is CCCCNS(=O)(=O)c1cnn(CCCCN2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of N-butyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazole-4-sulfonamide?
The InChIKey is NEDVIBIVXGBQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7O2S/c1-2-3-9-23-29(27,28)18-16-22-26(17-18)11-5-4-10-24-12-14-25(15-13-24)19-20-7-6-8-21-19/h6-8,16-17,23H,2-5,9-15H2,1H3.
What are the key properties of N-butyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazole-4-sulfonamide?
N-butyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazole-4-sulfonamide has a molecular weight of 421.57 g/mol, XLogP of 1.35, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 19438727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).